TB2J 0.9.14.0a1

TB2J: First principle to Heisenberg exchange J using tight-binding Green function method

Description

TB2J is a open source python package for calculating the magnetic interaction parameters in Heisenberg models from DFT. It use the magnetic force theorem and take the local rigid spin rotation as a perturbation in the Green's function method.

The TB2J project is initialized in the PhyTheMa and Nanomat teams in the University of Liege.

The features include:

• Calculates parameters in Heisenberg model, including isotropic exchange, anisotropic exchange, Dyzanoshinskii-Moriya interaction.
• Can use the input from many DFT codes with Wannier90, e.g. Abinit, Quantum Espresso, Siesta, VASP, etc.
• Can use input from DFT codes with numerical orbitals from Siesta, OpenMX and ABACUS.
• Supports DMFT exchange calculations using self-energies from DMFT solvers (e.g., w2dynamics).
• Calculate magnon band structure from the Heisenberg Hamiltonian.
• Generate input for spin dynamics/Monte Carlo codes MULTIBINIT.
• Require only ground state DFT calculation.
• No need for supercells.
• Calculate magnetic interaction up to large distance.
• Minimal user input, which allows for a black-box like experience and automatic workflows.
• Versatile API on both the input (DFT Hamiltonian) and the output (Heisenberg model) sides.

For more information, see the documentation on https://tb2j.readthedocs.io/en/latest/

Dependencies

• python (tested for ver 3.6)
• numpy
• scipy
• ASE (atomic simulation environment)
• matplotlib (optional) if you want to plot magnon band structure directly.
• sisl (optional) for Siesta interface

Installation

pip install TB2J

Message:

• We welcome contributions. If you would like to add the interface to other codes, or extend the capability of TB2J, please contact us! <mailhexu_AT_gmail_DOT_com>